N-(3-methylphenyl)-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(3-methylanilino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide;N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(naphthalen-1-ylamino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide

C234H232N16O36S4 — CID 167689042

About N-(3-methylphenyl)-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(3-methylanilino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide;N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(naphthalen-1-ylamino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide

N-(3-methylphenyl)-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(3-methylanilino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide;N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(naphthalen-1-ylamino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide (PubChem CID 167689042) has the molecular formula C234H232N16O36S4 and a molecular weight of 3972.77 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(3-methylanilino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide;N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(naphthalen-1-ylamino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: N-(3-methylphenyl)-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(3-methylanilino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide;N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(naphthalen-1-ylamino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide
• PubChem CID: 167689042
• Molecular Formula: C234H232N16O36S4
• Molecular Weight: 3972.77 g/mol
• Exact Mass: 3969.57
• IUPAC Name: N-(3-methylphenyl)-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(3-methylanilino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide;N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(naphthalen-1-ylamino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide
• SMILES: CC(C)(CN(CC1CO1)CC1CO1)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)CN(CC6CO6)CC6CO6)cc5)c5c6c(Oc7ccc(C(C)(C)CN(CC8CO8)CC8CO8)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)CN(CC%10CO%10)CC%10CO%10)cc9)c(c2c45)c86)C(=O)N(C(C(=O)Nc2cccc4ccccc24)c2cccs2)C7=O)C(=O)N(C(C(=O)Nc2cccc4ccccc24)c2cccs2)C3=O)cc1.Cc1cccc(NC(=O)C(c2cccs2)N2C(=O)c3cc(Oc4ccc(C(C)(C)CN(CC5CO5)CC5CO5)cc4)c4c5c(Oc6ccc(C(C)(C)CN(CC7CO7)CC7CO7)cc6)cc6c7c(cc(Oc8ccc(C(C)(C)CN(CC9CO9)CC9CO9)cc8)c(c8c(Oc9ccc(C(C)(C)CN(CC%10CO%10)CC%10CO%10)cc9)cc(c3c48)C2=O)c75)C(=O)N(C(C(=O)Nc2cccc(C)c2)c2cccs2)C6=O)c1
• InChI: InChI=1S/C120H116N8O18S2.C114H116N8O18S2/c1-117(2,65-123(49-79-57-135-79)50-80-58-136-80)71-27-35-75(36-28-71)143-95-45-89-101-90(114(132)127(113(89)131)109(99-25-15-43-147-99)111(129)121-93-23-13-19-69-17-9-11-21-87(69)93)47-97(145-77-39-31-73(32-40-77)119(5,6)67-125(53-83-61-139-83)54-84-62-140-84)105-106-98(146-78-41-33-74(34-42-78)120(7,8)68-126(55-85-63-141-85)56-86-64-142-86)48-92-102-91(115(133)128(116(92)134)110(100-26-16-44-148-100)112(130)122-94-24-14-20-70-18-10-12-22-88(70)94)46-96(104(108(102)106)103(95)107(101)105)144-76-37-29-72(30-38-76)118(3,4)66-124(51-81-59-137-81)52-82-60-138-82;1-65-15-11-17-71(39-65)115-105(123)103(93-19-13-37-141-93)121-107(125)85-41-89(137-73-29-21-67(22-30-73)111(3,4)61-117(45-77-53-129-77)46-78-54-130-78)97-99-91(139-75-33-25-69(26-34-75)113(7,8)63-119(49-81-57-133-81)50-82-58-134-82)43-87-96-88(110(128)122(109(87)127)104(94-20-14-38-142-94)106(124)116-72-18-12-16-66(2)40-72)44-92(140-76-35-27-70(28-36-76)114(9,10)64-120(51-83-59-135-83)52-84-60-136-84)100(102(96)99)98-90(42-86(108(121)126)95(85)101(97)98)138-74-31-23-68(24-32-74)112(5,6)62-118(47-79-55-131-79)48-80-56-132-80/h9-48,79-86,109-110H,49-68H2,1-8H3,(H,121,129)(H,122,130);11-44,77-84,103-104H,45-64H2,1-10H3,(H,115,123)(H,116,124)
• InChIKey: WQNWLWHYIOQYAK-UHFFFAOYSA-N
• XLogP: 39.90
• TPSA: 566.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 48
• Rotatable Bonds: 88
• Heavy Atoms: 290
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3972.77
LogP ≤ 5	39.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	48

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(3-methylanilino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide;N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(naphthalen-1-ylamino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide?

The IUPAC name of N-(3-methylphenyl)-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(3-methylanilino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide;N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(naphthalen-1-ylamino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide (CID 167689042) is N-(3-methylphenyl)-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(3-methylanilino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide;N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(naphthalen-1-ylamino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide.

What is the SMILES notation for N-(3-methylphenyl)-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(3-methylanilino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide;N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(naphthalen-1-ylamino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide?

The canonical SMILES for N-(3-methylphenyl)-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(3-methylanilino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide;N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(naphthalen-1-ylamino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide is CC(C)(CN(CC1CO1)CC1CO1)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)CN(CC6CO6)CC6CO6)cc5)c5c6c(Oc7ccc(C(C)(C)CN(CC8CO8)CC8CO8)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)CN(CC%10CO%10)CC%10CO%10)cc9)c(c2c45)c86)C(=O)N(C(C(=O)Nc2cccc4ccccc24)c2cccs2)C7=O)C(=O)N(C(C(=O)Nc2cccc4ccccc24)c2cccs2)C3=O)cc1.Cc1cccc(NC(=O)C(c2cccs2)N2C(=O)c3cc(Oc4ccc(C(C)(C)CN(CC5CO5)CC5CO5)cc4)c4c5c(Oc6ccc(C(C)(C)CN(CC7CO7)CC7CO7)cc6)cc6c7c(cc(Oc8ccc(C(C)(C)CN(CC9CO9)CC9CO9)cc8)c(c8c(Oc9ccc(C(C)(C)CN(CC%10CO%10)CC%10CO%10)cc9)cc(c3c48)C2=O)c75)C(=O)N(C(C(=O)Nc2cccc(C)c2)c2cccs2)C6=O)c1.

What is the InChIKey of N-(3-methylphenyl)-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(3-methylanilino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide;N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(naphthalen-1-ylamino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide?

The InChIKey is WQNWLWHYIOQYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H116N8O18S2.C114H116N8O18S2/c1-117(2,65-123(49-79-57-135-79)50-80-58-136-80)71-27-35-75(36-28-71)143-95-45-89-101-90(114(132)127(113(89)131)109(99-25-15-43-147-99)111(129)121-93-23-13-19-69-17-9-11-21-87(69)93)47-97(145-77-39-31-73(32-40-77)119(5,6)67-125(53-83-61-139-83)54-84-62-140-84)105-106-98(146-78-41-33-74(34-42-78)120(7,8)68-126(55-85-63-141-85)56-86-64-142-86)48-92-102-91(115(133)128(116(92)134)110(100-26-16-44-148-100)112(130)122-94-24-14-20-70-18-10-12-22-88(70)94)46-96(104(108(102)106)103(95)107(101)105)144-76-37-29-72(30-38-76)118(3,4)66-124(51-81-59-137-81)52-82-60-138-82;1-65-15-11-17-71(39-65)115-105(123)103(93-19-13-37-141-93)121-107(125)85-41-89(137-73-29-21-67(22-30-73)111(3,4)61-117(45-77-53-129-77)46-78-54-130-78)97-99-91(139-75-33-25-69(26-34-75)113(7,8)63-119(49-81-57-133-81)50-82-58-134-82)43-87-96-88(110(128)122(109(87)127)104(94-20-14-38-142-94)106(124)116-72-18-12-16-66(2)40-72)44-92(140-76-35-27-70(28-36-76)114(9,10)64-120(51-83-59-135-83)52-84-60-136-84)100(102(96)99)98-90(42-86(108(121)126)95(85)101(97)98)138-74-31-23-68(24-32-74)112(5,6)62-118(47-79-55-131-79)48-80-56-132-80/h9-48,79-86,109-110H,49-68H2,1-8H3,(H,121,129)(H,122,130);11-44,77-84,103-104H,45-64H2,1-10H3,(H,115,123)(H,116,124).

What are the key properties of N-(3-methylphenyl)-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(3-methylanilino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide;N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(naphthalen-1-ylamino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide?

N-(3-methylphenyl)-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(3-methylanilino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide;N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(naphthalen-1-ylamino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide has a molecular weight of 3972.77 g/mol, XLogP of 39.90, 88 rotatable bonds, 4 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylphenyl)-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(3-methylanilino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide;N-naphthalen-1-yl-2-[11,14,22,26-tetrakis[4-[1-[bis(oxiran-2-ylmethyl)amino]-2-methylpropan-2-yl]phenoxy]-18-[2-(naphthalen-1-ylamino)-2-oxo-1-thiophen-2-ylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 167689042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).